N-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine

C19H28F3NO2S — CID 142978375

IUPACN-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine
SMILESCOC(C1=CC=C(C(F)(F)F)CC=C1)C1(NCCCSO)CCCCC1
InChIInChI=1S/C19H28F3NO2S/c1-25-17(15-7-5-8-16(10-9-15)19(20,21)22)18(11-3-2-4-12-18)23-13-6-14-26-24/h5,7,9-10,17,23-24H,2-4,6,8,11-14H2,1H3
InChIKeyIMBPKZPQUFWVTL-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.27
Rot. Bonds8

About N-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine

N-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine (PubChem CID 142978375) has the molecular formula C19H28F3NO2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine
PubChem CID142978375
Molecular FormulaC19H28F3NO2S
Molecular Weight391.50 g/mol
Exact Mass391.18
IUPAC NameN-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine
SMILESCOC(C1=CC=C(C(F)(F)F)CC=C1)C1(NCCCSO)CCCCC1
InChIInChI=1S/C19H28F3NO2S/c1-25-17(15-7-5-8-16(10-9-15)19(20,21)22)18(11-3-2-4-12-18)23-13-6-14-26-24/h5,7,9-10,17,23-24H,2-4,6,8,11-14H2,1H3
InChIKeyIMBPKZPQUFWVTL-UHFFFAOYSA-N
XLogP5.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine?
The IUPAC name of N-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine (CID 142978375) is N-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for N-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for N-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine is COC(C1=CC=C(C(F)(F)F)CC=C1)C1(NCCCSO)CCCCC1.
What is the InChIKey of N-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine?
The InChIKey is IMBPKZPQUFWVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3NO2S/c1-25-17(15-7-5-8-16(10-9-15)19(20,21)22)18(11-3-2-4-12-18)23-13-6-14-26-24/h5,7,9-10,17,23-24H,2-4,6,8,11-14H2,1H3.
What are the key properties of N-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine?
N-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine has a molecular weight of 391.50 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxysulfanylpropyl)-1-[methoxy-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 142978375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).